ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate

C35H31NO4 — CID 124723949

IUPACethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)[C@@](O)(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C35H31NO4/c1-2-40-33(38)34(24-36)29(25-15-7-3-8-16-25)23-35(39,28-21-13-6-14-22-28)31(30(34)26-17-9-4-10-18-26)32(37)27-19-11-5-12-20-27/h3-22,29-31,39H,2,23H2,1H3/t29-,30+,31+,34+,35-/m0/s1
InChIKeyXNUIOMJMFRIAHR-IRPXJGOYSA-N
MW529.64 g/mol
LogP6.42
Rot. Bonds7

About ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate

ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate (PubChem CID 124723949) has the molecular formula C35H31NO4 and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate
PubChem CID124723949
Molecular FormulaC35H31NO4
Molecular Weight529.64 g/mol
Exact Mass529.23
IUPAC Nameethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)[C@@](O)(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C35H31NO4/c1-2-40-33(38)34(24-36)29(25-15-7-3-8-16-25)23-35(39,28-21-13-6-14-22-28)31(30(34)26-17-9-4-10-18-26)32(37)27-19-11-5-12-20-27/h3-22,29-31,39H,2,23H2,1H3/t29-,30+,31+,34+,35-/m0/s1
InChIKeyXNUIOMJMFRIAHR-IRPXJGOYSA-N
XLogP6.42
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,2S,3R,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-diphenylcyclohexane-1-carboxylate
CID 124764612
4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide
CID 21142478
ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate
CID 7271922
ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate
CID 99682372
ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate
CID 124764680
(2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile
CID 139069447
ethyl (1S,2R,3R,4R,6R)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(2-methylphenyl)cyclohexane-1-carboxylate
CID 11946864
ethyl (1R,2S,3S,4R,6R)-3-(4-chlorobenzoyl)-2,6-bis(2-chlorophenyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate
CID 124826777
(2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
CID 26475608
(2S,3R,4R,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
CID 100884599
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
ethyl (1S,2R,3R,4R,6R)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-cyano-6-(2,4-dichlorophenyl)-4-hydroxycyclohexane-1-carboxylate
CID 11946846

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate (CID 124723949) is ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate is CCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)[C@@](O)(c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate?
The InChIKey is XNUIOMJMFRIAHR-IRPXJGOYSA-N. The full InChI is InChI=1S/C35H31NO4/c1-2-40-33(38)34(24-36)29(25-15-7-3-8-16-25)23-35(39,28-21-13-6-14-22-28)31(30(34)26-17-9-4-10-18-26)32(37)27-19-11-5-12-20-27/h3-22,29-31,39H,2,23H2,1H3/t29-,30+,31+,34+,35-/m0/s1.
What are the key properties of ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate?
ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate is sourced from PubChem (CID 124723949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).